ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate

C23H32N2O4 — CID 102381818

IUPACethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(N(CC(=C)C(=O)OC)Cc2ccccc2)CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H32N2O4/c1-5-12-23(13-15-24(16-14-23)22(27)29-6-2)25(17-19(3)21(26)28-4)18-20-10-8-7-9-11-20/h5,7-11H,1,3,6,12-18H2,2,4H3
InChIKeyPSKCJPNVOOIDEB-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.79
Rot. Bonds9

About ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate

ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 102381818) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID102381818
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nameethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(N(CC(=C)C(=O)OC)Cc2ccccc2)CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H32N2O4/c1-5-12-23(13-15-24(16-14-23)22(27)29-6-2)25(17-19(3)21(26)28-4)18-20-10-8-7-9-11-20/h5,7-11H,1,3,6,12-18H2,2,4H3
InChIKeyPSKCJPNVOOIDEB-UHFFFAOYSA-N
XLogP3.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
CID 135045197
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
CID 109003906
tert-butyl 4-[benzyl(methyl)carbamoyl]-4-prop-2-enylpiperidine-1-carboxylate
CID 24747715
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 70380170
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 46508849
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate (CID 102381818) is ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate is C=CCC1(N(CC(=C)C(=O)OC)Cc2ccccc2)CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is PSKCJPNVOOIDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-5-12-23(13-15-24(16-14-23)22(27)29-6-2)25(17-19(3)21(26)28-4)18-20-10-8-7-9-11-20/h5,7-11H,1,3,6,12-18H2,2,4H3.
What are the key properties of ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate?
ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 102381818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).